(2E)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-3-phenylprop-2-enamide

• ChemBase编号: 428004
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: C(=O)(/C=C/c1ccccc1)NCC1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)CNC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H20N2O/c1-18-11-9-15(10-12-18)13-17-16(19)8-7-14-5-3-2-4-6-14/h2-9H,10-13H2,1H3,(H,17,19)/b8-7+
• InChIKey: AEVYNZIVCMCRAZ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-3-phenylprop-2-enamide
• 别名: (2E)-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.96942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0651425
• LogD (pH = 7.4): 0.6719751
• Log P: 1.8685083
• 摩尔折射率: 80.6669 cm^3
• 极化性: 30.366663 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4